| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA305772
Max Phase: Preclinical
Molecular Formula: C30H41F6N3O9S2
Molecular Weight: 537.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@H](/C=C/[C@@H](N)CS)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C26H39N3O5S2.2C2HF3O2/c1-17(2)21(11-10-18(27)16-35)25(31)29-15-20(34-19-8-6-5-7-9-19)14-23(29)24(30)28-22(12-13-36-4)26(32)33-3;2*3-2(4,5)1(6)7/h5-11,17-18,20-23,35H,12-16,27H2,1-4H3,(H,28,30);2*(H,6,7)/b11-10+;;/t18-,20+,21-,22+,23+;;/m1../s1
Standard InChI Key: ARCVXDHOHKKZSV-NPSQXMOMSA-N
Associated Targets(non-human)
Protein farnesyltransferase 298 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 537.75 | Molecular Weight (Monoisotopic): 537.2331 | AlogP: 2.53 | #Rotatable Bonds: 13 |
| Polar Surface Area: 110.96 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.13 | CX Basic pKa: 9.03 | CX LogP: 2.30 | CX LogD: 0.92 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.20 | Np Likeness Score: -0.13 |
References
| 1. O'Connell CE, Ackermann K, Rowell CA, Garcia AM, Lewis MD, Schwartz CE.. (1999) Synthesis and evaluation of hydroxyproline-derived isoprenyltransferase inhibitors., 9 (14): [PMID:10450988] [10.1016/s0960-894x(99)00342-x] |
Source
Source(1):